Effect of Nanoparticle Size on the Interface Bond Energy in KTa0.5Nb0.5O3 / Polyimide Composites

The effects of particle size on the interface bond energy in KTa0.5Nb0.5O3/ polyimide composites were investigated using the molecular dynamics method. The composites of polyimide and the KTa0.5Nb0.5O3 nanoparticles with different size (0.4 nm, 0.5 nm, 0.6 nm, 0.8 nm, 1.2 nm, and 1.4 nm) have been established and simulated using the Forcite program package of Materials Studio software. The calculated results show that the interface bond energy is 38~150 Kcal/mol, which indicate the Van der Waals force exist between the nanoparticle and polyimide matrix. The interface bond energy of the smaller nanoparticle is greater than the lager nanaparticle due to the size effect. The introduction of the smaller nanoparticle could generate the stronger intermolecular bonding interaction between the nanoparticle and polyimide matrix.